With the support of this award from the Macromolecular, Supramolecular, and Nanochemistry (MSN) program of the Chemistry Division, Dr. Vojislava Pophristic and Dr. Guillermo Moyna, of the Department of Chemistry and Biochemistry at the University of Sciences in Philadelphia (USP), and Dr. Alexey Teslja, of the Department of Chemistry and Pharmaceutical Science at the Fairleigh Dickinson University (FDU), will develop an approach to enhance rational design of foldamers. Foldamers are synthetic oligomers that adopt defined, stable secondary structures in solution, and have many realized and potential applications in a number of different scientific areas. The main objective of this proposal is to establish information transferability between the foldamer building blocks and the final foldamer structure. The research will focus on an important class of foldamers, the arylamide class, which features a backbone with a [-(aromatic ring-peptide unit)n-] pattern whose conformational preference significantly depends on specific nature and location of aromatic ring substituents, as well as the environment. Utilizing a combination of computational chemistry methods, synthesis, NMR and IR spectroscopy, the researchers will study the conformation and energetics of dimer to dodecamer units of the arylamide class in various solvents. The effort will lead to building a databank with the ultimate goal of rapid and accurate prediction of arylamide foldamer conformations. The research will also generate appropriate force field parameters and outline a general strategy to enhance rational design of foldamers.
The potential impact of this research is in an increased ability to model, and thus design new foldamers, with novel applications. The results and data will be made available through peer reviewed publications and presentations at scientific meetings, as well as through a publicly accessible databank. Based on the general nature of the information to be provided by the proposed research, as well as its applicability to foldamer specific research, it is expected that both the broad scientific community, e.g. chemists, biochemists, and material scientists, as well as researchers working on specific foldamer topics, will benefit from this research very positively. The outreach plans of this project involve FDU, a non-Ph.D. granting institution, to promote and facilitate development of their research program in chemistry. Undergraduate and graduate students at both USP and FDU will be trained on a number of skill sets including computational chemistry, synthesis, NMR and IR spectroscopy, as well as on how to use them together efficiently.
